Molecule

ID:18013

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₂
Molecular Mass
283.32508
Exact Mass
283.1320768
Charge
0
InChI
InChI=1S/C16H17N3O2/c17-12-4-3-5-14(8-12)21-10-13(20)9-19-11-18-15-6-1-2-7-16(15)19/h1-8,11,13,20H,9-10,17H2
InChIKey
IGRGQMBIVMKCFP-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)OCC(Cn1cnc2c1cccc2)O
Isomeric Smiles
n1(cnc2c1cccc2)CC(COc1cc(N)ccc1)O
Calculated Properties
JChem
Acid pKa
13.979172
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3601046
LogD (pH = 7.4)
1.6617496
Log P
1.6679688
Molar Refractivity
81.0803
Polarizability
32.126457
Polar Surface Area
73.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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